1H-phenalene;propanoic acid

C16H16O2 — CID 174844804

IUPAC1H-phenalene;propanoic acid
SMILESC1=Cc2cccc3cccc(c23)C1.CCC(=O)O
InChIInChI=1S/C13H10.C3H6O2/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;1-2-3(4)5/h1-8H,9H2;2H2,1H3,(H,4,5)
InChIKeyAYYNZQATRRSHKB-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.89
Rot. Bonds1

About 1H-phenalene;propanoic acid

1H-phenalene;propanoic acid (PubChem CID 174844804) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1H-phenalene;propanoic acid.

Molecular Properties

Compound Name1H-phenalene;propanoic acid
PubChem CID174844804
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name1H-phenalene;propanoic acid
SMILESC1=Cc2cccc3cccc(c23)C1.CCC(=O)O
InChIInChI=1S/C13H10.C3H6O2/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;1-2-3(4)5/h1-8H,9H2;2H2,1H3,(H,4,5)
InChIKeyAYYNZQATRRSHKB-UHFFFAOYSA-N
XLogP3.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-phenalene;propanoic acid?
The IUPAC name of 1H-phenalene;propanoic acid (CID 174844804) is 1H-phenalene;propanoic acid.
What is the SMILES notation for 1H-phenalene;propanoic acid?
The canonical SMILES for 1H-phenalene;propanoic acid is C1=Cc2cccc3cccc(c23)C1.CCC(=O)O.
What is the InChIKey of 1H-phenalene;propanoic acid?
The InChIKey is AYYNZQATRRSHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C3H6O2/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;1-2-3(4)5/h1-8H,9H2;2H2,1H3,(H,4,5).
What are the key properties of 1H-phenalene;propanoic acid?
1H-phenalene;propanoic acid has a molecular weight of 240.30 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-phenalene;propanoic acid is sourced from PubChem (CID 174844804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).